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ID: ALA4101868
Max Phase: Preclinical
Molecular Formula: C12H14N4O2
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccc2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)[C@H]2C[C@H]21
Standard InChI: InChI=1S/C12H14N4O2/c13-12-8-7(1-2-14-12)16(4-15-8)9-5-3-6(5)10(17)11(9)18/h1-2,4-6,9-11,17-18H,3H2,(H2,13,14)/t5-,6+,9+,10+,11-/m1/s1
Standard InChI Key: TVBXQHLABPWSGT-XGZGWHSDSA-N
Associated Targets(non-human)
Punta Toro virus 1491 Activities
Rift Valley fever virus 132 Activities
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Tacaribe virus 95 Activities
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Usutu virus 5 Activities
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Venezuelan equine encephalitis virus 381 Activities
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West Nile virus 623 Activities
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Ebolavirus 617 Activities
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Enterovirus C 520 Activities
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Dengue virus 413 Activities
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Chikungunya virus 1339 Activities
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unidentified adenovirus 149 Activities
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Norovirus 313 Activities
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Yellow fever virus 1530 Activities
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Japanese encephalitis virus 187 Activities
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Zika virus 1028 Activities
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Measles morbillivirus 693 Activities
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Vero 26788 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 246.27 | Molecular Weight (Monoisotopic): 246.1117 | AlogP: -0.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 7.00 | CX LogP: -0.94 | CX LogD: -1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: 0.68 |
References
| 1. Chen Q, Davidson A.. (2017) Synthesis, conformational study and antiviral activity of l-like neplanocin derivatives., 27 (18): [PMID:28807438] [10.1016/j.bmcl.2017.08.009] |
Source
Source(1):